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Technology Contact:: Anthony Serianni
Nuclear magnetic resonance (NMR) spectroscopy is a major analytical method used to characterize the chemical structures of molecules. Some molecules exist in multiple three-dimensional forms in solution and these forms can be identified through an analysis of NMR spin-coupling constants (also called J-couplings). MA’AT is a computer program that treats multiple (redundant) NMR spin-coupling constants sensitive to the same molecular torsion angle to give a populational model (1-3-states) for that torsion angle. To achieve this result, MA’AT requires mathematical equations that relate the magnitudes of each of the J-couplings to the torsion angle. These equations are obtained either experimentally or are derived theoretically from density functional theory (DFT) calculations. The program is very general; it can be used to treat any conformational element for which multiple redundant J-couplings exist, such as O-glycosidic linkages in oligosaccharides, furanose rings in nucleic acids, and the sidechains of proteins.